1-methyl-4-{[5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

• ChemBase编号: 718664
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C1(=C(C1c1nc(no1)CC1CCN(CC1)C)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1C(=C1C)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-13-17(15-6-4-3-5-7-15)18(13)19-20-16(21-23-19)12-14-8-10-22(2)11-9-14/h3-7,14,18H,8-12H2,1-2H3
• InChIKey: YFVVIARAPPHEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-methyl-4-{[5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• 别名: 1-methyl-4-{[5-(2-methyl-3-phenylcycloprop-2-en-1-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2818142
• LogD (pH = 7.4): 1.9915261
• Log P: 3.4500813
• 摩尔折射率: 93.2154 cm^3
• 极化性: 35.10854 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.04
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4